Determination of distributed polarizabilities to be used for peptide modeling

Abstract New sets of atomic hybrid parameters to be added to force fields for peptide modeling are presented. The approach used has been chosen as simple as possible to make their introduction into this kind of program easy. They are optimized to accurately reproduce the results obtained for polarizability and anisotropy from ab initio calculations on a series of model molecules and tested on a series of 30 molecules including some small peptides. Different empirical approaches to the calculation of molecular polarizabilities are exposed and their results compared. The most accurate approach gives mean polarizabilities which differ from the ab initio results by less than 10%.

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